GENERAL INFO

Title: 000110415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1288.03306359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8521 -4.3926 -1.1410 6.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3132 -108.8725 -114.0161 -0.1893 0.3757 -8.0179

JOB |

Energies

Energy Value Units
SCF Done: -1288.03304873 Eh
Zero-point correction 0.159216 Eh
Thermal correction to Energy 0.175680 Eh
Thermal correction to Enthalpy 0.176624 Eh
Thermal correction to Gibbs Free Energy 0.114819 Eh
Sum of electronic and zero-point Energies -1287.873833 Eh
Sum of electronic and thermal Energies -1287.857369 Eh
Sum of electronic and thermal Enthalpies -1287.856425 Eh
Sum of electronic and thermal Free Energies -1287.918230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4061 4.7926 1.3245 6.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7188 -106.7282 -114.6126 1.3630 -0.6504 -7.7094

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